Molecule

ID:33402

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NOS
Molecular Mass
207.29202
Exact Mass
207.07178504
Charge
0
InChI
InChI=1S/C11H13NOS/c1-11(2,3)7-4-5-9-8(6-7)12-10(14)13-9/h4-6H,1-3H3,(H,12,14)
InChIKey
OIOGHWZPVMHTEA-UHFFFAOYSA-N
Canonic Smiles
Sc1oc2c(n1)cc(cc2)C(C)(C)C
Isomeric Smiles
n1c(oc2c1cc(C(C)(C)C)cc2)S
Calculated Properties
JChem
Acid pKa
7.580884
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.6389234
LogD (pH = 7.4)
3.4330418
Log P
3.6423788
Molar Refractivity
58.8721
Polarizability
24.208458
Polar Surface Area
26.03
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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